CID 16727683

[1-[(2r,3r)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl] 3-hydroxypropyl carbonate

Structural Information

Molecular Formula
C26H28F2N9O6
SMILES
C[C@H]([C@](C[N+]1=CN(C=N1)OC(=O)OCCCO)(C2=C(C=C(C=C2)F)F)O)N3CCN(C3=O)C4=CC=C(C=C4)N5C=NN=N5
InChI
InChI=1S/C26H28F2N9O6/c1-18(35-9-10-36(24(35)39)20-4-6-21(7-5-20)37-15-29-31-32-37)26(41,22-8-3-19(27)13-23(22)28)14-33-17-34(16-30-33)43-25(40)42-12-2-11-38/h3-8,13,15-18,38,41H,2,9-12,14H2,1H3/q+1/t18-,26-/m1/s1
InChIKey
VARGJLKSCHTYLQ-WXTAPIANSA-N
Compound name
[1-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-1,2,4-triazol-1-ium-4-yl] 3-hydroxypropyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

600.2131 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.22038 225.7
[M+Na]+ 623.20232 229.9
[M-H]- 599.20582 229.7
[M+NH4]+ 618.24692 219.4
[M+K]+ 639.17626 219.7
[M+H-H2O]+ 583.21036 214.4
[M+HCOO]- 645.21130 230.8
[M+CH3COO]- 659.22695 242.1
[M+Na-2H]- 621.18777 222.9
[M]+ 600.21255 226.4
[M]- 600.21365 226.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.